Project name: c36f47a0f632793

Chain sequence(s)	A: HMPNLVLEYNGQIYRFGLTTNAAVTNGQNIKVPFNGSELYARIGSDNTPLKVIKNGSTYSVQYNP
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c36f47a0f632793/tmp/folded.pdb                (00:01:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)

• Minimal score value: -2.3795
• Maximal score value: 1.2923
• Average score: -0.5834
• Total score value: -37.9208

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	H	A	-0.8805
2	M	A	-0.2701
3	P	A	-0.2069
4	N	A	-0.5851
5	L	A	0.5153
6	V	A	1.1570
7	L	A	0.2229
8	E	A	-1.2331
9	Y	A	-0.4285
10	N	A	-1.5779
11	G	A	-1.4697
12	Q	A	-1.3124
13	I	A	-0.1315
14	Y	A	-0.0241
15	R	A	-1.0452
16	F	A	0.0000
17	G	A	-0.6269
18	L	A	0.0000
19	T	A	-0.6732
20	T	A	-0.7641
21	N	A	-0.9027
22	A	A	-0.8993
23	A	A	-0.2598
24	V	A	0.3392
25	T	A	0.0000
26	N	A	-1.3596
27	G	A	-1.2053
28	Q	A	-1.3038
29	N	A	-1.0232
30	I	A	-0.6402
31	K	A	-1.6340
32	V	A	-0.6084
33	P	A	-0.8394
34	F	A	-0.2974
35	N	A	-1.2520
36	G	A	-1.1053
37	S	A	-1.1102
38	E	A	-1.6823
39	L	A	0.0000
40	Y	A	-0.9119
41	A	A	0.0000
42	R	A	-0.9298
43	I	A	0.0000
44	G	A	0.0000
45	S	A	-1.3367
46	D	A	-2.3795
47	N	A	-2.2599
48	T	A	0.0000
49	P	A	-0.5323
50	L	A	-0.0818
51	K	A	-0.3730
52	V	A	0.6689
53	I	A	1.2923
54	K	A	-0.4537
55	N	A	-1.3569
56	G	A	-0.7193
57	S	A	-0.1944
58	T	A	0.2687
59	Y	A	-0.1268
60	S	A	0.0000
61	V	A	0.0000
62	Q	A	-1.0739
63	Y	A	-0.4771
64	N	A	-1.1231
65	P	A	-0.7029

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.2531	2.0223
4.5	-0.2952	1.963
5.0	-0.344	1.898
5.5	-0.3893	1.8585
6.0	-0.4198	1.9378
6.5	-0.4267	2.0438
7.0	-0.4105	2.1709
7.5	-0.3806	2.3104
8.0	-0.3443	2.4547
8.5	-0.3039	2.5993
9.0	-0.2595	2.7398